2-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 140945
• Molecular Formular: C14H17BF2O2
• Molecular Mass: 266.0913864
• Monoisotopic Mass: 266.12896662
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BF2O2/c1-13(2)14(3,4)19-15(18-13)8-7-10-5-6-11(16)9-12(10)17/h5-9H,1-4H3/b8-7+
• InChIKey: BMZXZTQQERUFEM-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(E-2-(2,4-Difluorophenyl)vinyl)-4,4,5,5-tetramethyl[1,3,2]dioxaborolane; trans-2-(2,4-Difluorophenyl)vinylboronic acid pinacol ester; (E)-2-(2,4-Difluorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(E)-2-(2,4-二氟苯基)乙烯基)-4,4,5,5-四甲基[1,3,2]二氧杂硼烷; 反式-2-(2,4-二氟苯基)乙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 736987-78-3
• MDL Number: MFCD08276857
• PubChem SID: 24884698; 162235182
• PubChem CID: 16218154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9148
• LogD (pH = 7.4): 4.9148
• Log P: 4.9148
• Molar Refractivity: 65.9224 cm^3
• Polarizability: 26.868397 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-105 °C/0.2-0.3 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.099 g/mL at 25 °C
• Refractive Index: n20/D 1.503

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C14H17BF2O2

DETAILS

Sigma Aldrich - 664871

Packaging
1, 5 g in glass bottle